REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ofr_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N -0.795 119.776 120.570 0.001 0.000 4.770 2 I HA 0.368 4.538 4.170 -0.000 0.000 0.327 2 I C -0.183 175.933 176.117 -0.000 0.000 1.271 2 I CA 0.262 61.562 61.300 0.000 0.000 1.320 2 I CB 0.301 38.301 38.000 -0.000 0.000 1.319 2 I HN 0.381 8.591 8.210 -0.000 0.000 0.462 3 R N 2.223 122.723 120.500 -0.000 0.000 2.514 3 R HA 0.453 4.793 4.340 -0.000 0.000 0.296 3 R C -0.648 175.653 176.300 0.000 0.000 1.012 3 R CA -0.620 55.480 56.100 -0.001 0.000 0.897 3 R CB 1.986 32.284 30.300 -0.003 0.000 1.184 3 R HN -0.101 8.169 8.270 -0.000 0.000 0.440 4 E N 2.497 122.698 120.200 0.001 0.000 2.502 4 E HA -0.137 4.213 4.350 -0.000 0.000 0.261 4 E C 0.747 177.349 176.600 0.003 0.000 0.974 4 E CA 0.456 56.858 56.400 0.003 0.000 0.936 4 E CB 0.756 30.458 29.700 0.003 0.000 0.926 4 E HN 0.763 9.123 8.360 -0.000 0.000 0.459 5 E N 4.100 124.303 120.200 0.006 0.000 2.233 5 E HA -0.286 4.063 4.350 -0.000 0.000 0.199 5 E C 1.442 178.046 176.600 0.008 0.000 1.004 5 E CA 1.446 57.851 56.400 0.008 0.000 0.819 5 E CB 0.205 29.912 29.700 0.011 0.000 0.738 5 E HN 0.406 8.766 8.360 -0.000 0.000 0.478 6 R N -0.062 120.442 120.500 0.007 0.000 2.082 6 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 6 R C 2.543 178.845 176.300 0.005 0.000 1.136 6 R CA 1.544 57.648 56.100 0.007 0.000 0.935 6 R CB -0.663 29.641 30.300 0.006 0.000 0.842 6 R HN 0.218 8.488 8.270 -0.000 0.000 0.430 7 L N 1.343 122.568 121.223 0.002 0.000 2.549 7 L HA -0.019 4.320 4.340 -0.000 0.000 0.229 7 L C 0.829 177.697 176.870 -0.003 0.000 1.158 7 L CA 1.231 56.071 54.840 -0.000 0.000 0.842 7 L CB -0.058 42.000 42.059 -0.002 0.000 0.952 7 L HN 0.131 8.361 8.230 -0.000 0.000 0.452 8 L N 1.393 122.615 121.223 -0.002 0.000 2.994 8 L HA -0.006 4.333 4.340 -0.000 0.000 0.256 8 L C 1.058 177.925 176.870 -0.005 0.000 1.315 8 L CA 0.645 55.480 54.840 -0.008 0.000 1.143 8 L CB -1.595 40.462 42.059 -0.005 0.000 1.530 8 L HN 0.594 8.824 8.230 -0.000 0.000 0.422 9 K N -1.240 119.159 120.400 -0.002 0.000 2.699 9 K HA 0.149 4.469 4.320 -0.000 0.000 0.210 9 K C 1.082 177.680 176.600 -0.003 0.000 1.076 9 K CA -0.033 56.255 56.287 0.003 0.000 1.109 9 K CB 0.193 32.698 32.500 0.008 0.000 0.862 9 K HN 0.076 8.326 8.250 -0.000 0.000 0.470 10 V N -2.030 117.875 119.914 -0.015 0.000 3.506 10 V HA 0.242 4.362 4.120 -0.000 0.000 0.263 10 V C 0.514 176.593 176.094 -0.026 0.000 1.203 10 V CA -0.032 62.258 62.300 -0.017 0.000 1.133 10 V CB -0.392 31.416 31.823 -0.025 0.000 0.802 10 V HN 0.321 8.511 8.190 -0.000 0.000 0.459 11 L N 2.049 123.246 121.223 -0.043 0.000 2.334 11 L HA 0.432 4.772 4.340 -0.000 0.000 0.286 11 L C 1.490 178.357 176.870 -0.005 0.000 1.108 11 L CA -0.237 54.566 54.840 -0.060 0.000 0.875 11 L CB 0.716 42.686 42.059 -0.149 0.000 1.246 11 L HN 0.273 8.503 8.230 -0.000 0.000 0.439 12 R N 2.522 123.029 120.500 0.011 0.000 2.048 12 R HA 0.360 4.699 4.340 -0.000 0.000 0.221 12 R C 0.314 176.634 176.300 0.033 0.000 1.174 12 R CA 0.639 56.753 56.100 0.024 0.000 0.971 12 R CB 0.247 30.561 30.300 0.023 0.000 0.863 12 R HN 0.599 8.869 8.270 -0.000 0.000 0.439 13 A N 1.736 124.578 122.820 0.037 0.000 2.547 13 A HA 0.522 4.841 4.320 -0.000 0.000 0.297 13 A C -2.669 174.957 177.584 0.071 0.000 1.056 13 A CA -1.462 50.600 52.037 0.043 0.000 0.688 13 A CB 1.972 20.971 19.000 -0.003 0.000 1.282 13 A HN -0.054 8.096 8.150 -0.000 0.000 0.400 14 P HA 0.083 4.503 4.420 -0.000 0.000 0.271 14 P C -0.602 176.764 177.300 0.110 0.000 1.218 14 P CA 0.386 63.555 63.100 0.114 0.000 0.780 14 P CB 0.594 32.354 31.700 0.100 0.000 0.901 15 H N 1.564 120.648 119.070 0.023 0.000 2.579 15 H HA 0.236 4.792 4.556 -0.000 0.000 0.289 15 H C -0.330 175.008 175.328 0.016 0.000 1.270 15 H CA -0.391 55.660 56.048 0.004 0.000 1.060 15 H CB -1.239 28.555 29.762 0.053 0.000 1.554 15 H HN -0.069 8.211 8.280 -0.000 0.000 0.515 16 V N 2.242 122.110 119.914 -0.076 0.000 2.427 16 V HA 0.081 4.201 4.120 -0.000 0.000 0.240 16 V C -0.180 175.809 176.094 -0.175 0.000 1.128 16 V CA 0.594 62.846 62.300 -0.081 0.000 1.262 16 V CB -1.456 30.344 31.823 -0.040 0.000 1.277 16 V HN 0.661 8.851 8.190 -0.000 0.000 0.482 17 S N 2.156 117.727 115.700 -0.215 0.000 2.560 17 S HA 0.575 5.045 4.470 -0.000 0.000 0.283 17 S C -0.866 173.673 174.600 -0.101 0.000 1.141 17 S CA -0.981 57.078 58.200 -0.234 0.000 0.902 17 S CB 1.911 64.826 63.200 -0.475 0.000 1.104 17 S HN 0.717 9.027 8.310 -0.000 0.000 0.454 18 E N 1.330 121.511 120.200 -0.032 0.000 7.836 18 E HA -0.150 4.200 4.350 -0.000 0.000 0.464 18 E C 0.223 176.850 176.600 0.045 0.000 0.603 18 E CA 0.863 57.281 56.400 0.031 0.000 1.065 18 E CB -0.179 29.574 29.700 0.089 0.000 0.978 18 E HN 0.841 9.201 8.360 -0.000 0.000 0.262 19 K N 2.314 122.742 120.400 0.046 0.000 2.280 19 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 19 K C 1.720 178.364 176.600 0.073 0.000 1.047 19 K CA 1.293 57.610 56.287 0.049 0.000 0.942 19 K CB -0.114 32.409 32.500 0.039 0.000 0.739 19 K HN 0.427 8.677 8.250 -0.000 0.000 0.457 20 A N 2.045 124.925 122.820 0.099 0.000 1.827 20 A HA -0.267 4.053 4.320 -0.000 0.000 0.215 20 A C 2.379 180.063 177.584 0.166 0.000 1.212 20 A CA 2.191 54.314 52.037 0.142 0.000 0.624 20 A CB -1.428 17.685 19.000 0.190 0.000 0.853 20 A HN 0.374 8.524 8.150 -0.000 0.000 0.450 21 S N -1.066 114.748 115.700 0.190 0.000 2.421 21 S HA -0.266 4.204 4.470 -0.000 0.000 0.239 21 S C 1.911 176.593 174.600 0.137 0.000 1.054 21 S CA 3.094 61.407 58.200 0.189 0.000 1.035 21 S CB -0.744 62.548 63.200 0.153 0.000 0.840 21 S HN 0.948 9.258 8.310 -0.000 0.000 0.475 22 T N -1.815 112.797 114.554 0.098 0.000 3.045 22 T HA 0.468 4.817 4.350 -0.000 0.000 0.239 22 T C 2.059 176.797 174.700 0.063 0.000 1.008 22 T CA 0.820 62.961 62.100 0.069 0.000 1.143 22 T CB -1.003 67.892 68.868 0.045 0.000 0.894 22 T HN 0.392 8.632 8.240 -0.000 0.000 0.451 23 A N 1.774 124.630 122.820 0.060 0.000 1.927 23 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 23 A C 2.290 179.904 177.584 0.050 0.000 1.185 23 A CA 2.260 54.325 52.037 0.047 0.000 0.639 23 A CB -0.954 18.073 19.000 0.044 0.000 0.820 23 A HN 0.490 8.640 8.150 -0.000 0.000 0.451 24 M N -0.920 118.724 119.600 0.072 0.000 2.659 24 M HA 0.048 4.528 4.480 -0.000 0.000 0.243 24 M C 1.413 177.761 176.300 0.079 0.000 1.111 24 M CA 1.316 56.657 55.300 0.069 0.000 1.070 24 M CB -0.110 32.549 32.600 0.097 0.000 1.525 24 M HN 0.541 8.831 8.290 -0.000 0.000 0.517 25 E N 0.307 120.553 120.200 0.076 0.000 2.079 25 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 25 E C 0.282 176.910 176.600 0.048 0.000 0.961 25 E CA 0.999 57.440 56.400 0.068 0.000 0.823 25 E CB 0.150 29.890 29.700 0.067 0.000 0.789 25 E HN 0.003 8.363 8.360 -0.000 0.000 0.459 26 K N 1.116 121.539 120.400 0.039 0.000 2.652 26 K HA 0.152 4.472 4.320 -0.000 0.000 0.239 26 K C -0.724 175.891 176.600 0.025 0.000 1.235 26 K CA 0.185 56.489 56.287 0.029 0.000 1.191 26 K CB -0.780 31.734 32.500 0.024 0.000 1.348 26 K HN 0.069 8.319 8.250 -0.000 0.000 0.239 27 S N 1.110 116.826 115.700 0.027 0.000 3.810 27 S HA -0.016 4.454 4.470 -0.000 0.000 0.167 27 S C -0.246 174.370 174.600 0.027 0.000 0.781 27 S CA 0.004 58.217 58.200 0.021 0.000 0.772 27 S CB -1.299 61.909 63.200 0.014 0.000 0.986 27 S HN 0.832 9.142 8.310 -0.000 0.000 0.666 28 N N 0.550 119.268 118.700 0.029 0.000 1.298 28 N HA -0.273 4.467 4.740 -0.000 0.000 0.150 28 N C 0.111 175.653 175.510 0.053 0.000 0.831 28 N CA 1.295 54.366 53.050 0.034 0.000 0.997 28 N CB -1.933 36.567 38.487 0.021 0.000 1.257 28 N HN 1.655 10.035 8.380 -0.000 0.000 0.511 29 T N 0.386 114.976 114.554 0.059 0.000 2.689 29 T HA -0.002 4.348 4.350 -0.000 0.000 0.318 29 T C 0.241 175.017 174.700 0.127 0.000 1.006 29 T CA 0.763 62.920 62.100 0.095 0.000 1.158 29 T CB -0.240 68.692 68.868 0.106 0.000 1.086 29 T HN 1.098 9.338 8.240 -0.000 0.000 0.474 30 I N 2.620 123.280 120.570 0.151 0.000 2.644 30 I HA 0.664 4.834 4.170 -0.000 0.000 0.291 30 I C -0.754 175.448 176.117 0.142 0.000 1.180 30 I CA -1.283 60.106 61.300 0.148 0.000 1.040 30 I CB 2.030 40.111 38.000 0.133 0.000 1.255 30 I HN 0.843 9.053 8.210 -0.000 0.000 0.422 31 V N 7.537 127.529 119.914 0.129 0.000 2.630 31 V HA 0.867 4.987 4.120 -0.000 0.000 0.305 31 V C -0.945 175.201 176.094 0.086 0.000 1.046 31 V CA -0.413 61.909 62.300 0.036 0.000 0.934 31 V CB 1.602 33.398 31.823 -0.046 0.000 1.003 31 V HN 0.880 9.070 8.190 -0.000 0.000 0.451 32 L N 1.244 122.496 121.223 0.048 0.000 2.905 32 L HA 0.490 4.829 4.340 -0.000 0.000 0.260 32 L C -0.468 176.469 176.870 0.110 0.000 0.933 32 L CA -0.944 53.958 54.840 0.103 0.000 1.034 32 L CB 1.443 43.549 42.059 0.078 0.000 1.550 32 L HN 0.744 8.974 8.230 -0.000 0.000 0.480 33 K N 2.853 123.366 120.400 0.188 0.000 2.401 33 K HA 0.151 4.470 4.320 -0.000 0.000 0.267 33 K C 0.067 176.739 176.600 0.121 0.000 1.140 33 K CA 0.473 56.906 56.287 0.243 0.000 1.199 33 K CB 0.299 32.838 32.500 0.064 0.000 0.822 33 K HN 0.600 8.850 8.250 -0.000 0.000 0.488 34 V N 0.989 120.967 119.914 0.107 0.000 3.177 34 V HA 0.616 4.736 4.120 -0.000 0.000 0.319 34 V C 1.161 177.290 176.094 0.058 0.000 1.125 34 V CA -0.130 62.196 62.300 0.044 0.000 1.029 34 V CB 1.211 33.038 31.823 0.007 0.000 1.119 34 V HN 0.803 8.993 8.190 -0.000 0.000 0.452 35 A N 0.257 123.095 122.820 0.030 0.000 2.546 35 A HA -0.004 4.316 4.320 -0.000 0.000 0.190 35 A C 1.689 179.299 177.584 0.043 0.000 1.102 35 A CA 2.564 54.620 52.037 0.033 0.000 0.909 35 A CB -0.657 18.352 19.000 0.015 0.000 0.818 35 A HN 1.036 9.186 8.150 -0.000 0.000 0.557 36 K N -3.310 117.103 120.400 0.022 0.000 1.636 36 K HA -0.031 4.289 4.320 -0.000 0.000 0.111 36 K C 0.439 177.039 176.600 -0.000 0.000 2.185 36 K CA 0.800 57.096 56.287 0.015 0.000 1.003 36 K CB -0.255 32.262 32.500 0.028 0.000 2.340 36 K HN 0.597 8.847 8.250 -0.000 0.000 0.365 37 D N 1.135 121.535 120.400 0.000 0.000 2.297 37 D HA 0.185 4.824 4.640 -0.000 0.000 0.233 37 D C 1.059 177.353 176.300 -0.010 0.000 1.056 37 D CA 1.018 55.015 54.000 -0.005 0.000 0.938 37 D CB -0.653 40.145 40.800 -0.003 0.000 1.048 37 D HN 0.257 8.627 8.370 -0.000 0.000 0.442 38 A N -0.620 122.195 122.820 -0.009 0.000 6.624 38 A HA -0.162 4.158 4.320 -0.000 0.000 0.256 38 A C 0.619 178.194 177.584 -0.015 0.000 2.105 38 A CA 1.517 53.545 52.037 -0.015 0.000 0.727 38 A CB -1.346 17.643 19.000 -0.018 0.000 1.026 38 A HN 0.386 8.536 8.150 -0.000 0.000 0.385 39 T N -0.505 114.039 114.554 -0.017 0.000 3.515 39 T HA 0.350 4.700 4.350 -0.000 0.000 0.306 39 T C 0.768 175.460 174.700 -0.014 0.000 0.881 39 T CA 0.864 62.955 62.100 -0.014 0.000 0.930 39 T CB -0.078 68.783 68.868 -0.012 0.000 1.206 39 T HN 1.135 9.375 8.240 -0.000 0.000 0.662 40 K N 1.090 121.480 120.400 -0.016 0.000 10.883 40 K HA -0.355 3.965 4.320 -0.000 0.000 0.526 40 K C 1.951 178.543 176.600 -0.014 0.000 0.382 40 K CA 1.805 58.084 56.287 -0.013 0.000 1.943 40 K CB -1.827 30.668 32.500 -0.008 0.000 0.766 40 K HN 0.302 8.552 8.250 -0.000 0.000 1.214 41 A N 0.815 123.628 122.820 -0.011 0.000 1.873 41 A HA -0.375 3.945 4.320 -0.000 0.000 0.219 41 A C 1.944 179.518 177.584 -0.016 0.000 1.269 41 A CA 2.803 54.833 52.037 -0.011 0.000 0.671 41 A CB -0.910 18.085 19.000 -0.009 0.000 0.842 41 A HN 0.629 8.779 8.150 -0.000 0.000 0.460 42 E N -0.623 119.567 120.200 -0.016 0.000 2.086 42 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 42 E C 1.819 178.401 176.600 -0.029 0.000 1.012 42 E CA 1.701 58.090 56.400 -0.019 0.000 0.812 42 E CB -0.256 29.434 29.700 -0.016 0.000 0.743 42 E HN 0.747 9.107 8.360 -0.000 0.000 0.453 43 I N -0.785 119.765 120.570 -0.033 0.000 3.428 43 I HA -0.075 4.095 4.170 -0.000 0.000 0.286 43 I C 1.954 178.036 176.117 -0.058 0.000 1.287 43 I CA 0.692 61.963 61.300 -0.049 0.000 1.396 43 I CB 0.019 37.994 38.000 -0.042 0.000 1.062 43 I HN 0.011 8.221 8.210 -0.000 0.000 0.471 44 K N 1.508 121.884 120.400 -0.039 0.000 2.063 44 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 44 K C 2.221 178.799 176.600 -0.037 0.000 1.039 44 K CA 1.087 57.354 56.287 -0.034 0.000 0.957 44 K CB -0.202 32.288 32.500 -0.017 0.000 0.764 44 K HN 0.313 8.563 8.250 -0.000 0.000 0.447 45 A N 1.747 124.552 122.820 -0.026 0.000 1.903 45 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 45 A C 2.352 179.916 177.584 -0.034 0.000 1.191 45 A CA 2.421 54.446 52.037 -0.021 0.000 0.638 45 A CB -1.135 17.856 19.000 -0.015 0.000 0.823 45 A HN 0.567 8.717 8.150 -0.000 0.000 0.451 46 A N -0.517 122.271 122.820 -0.053 0.000 1.852 46 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 46 A C 2.148 179.654 177.584 -0.129 0.000 1.215 46 A CA 2.551 54.537 52.037 -0.084 0.000 0.641 46 A CB -1.404 17.532 19.000 -0.106 0.000 0.838 46 A HN 0.774 8.924 8.150 -0.000 0.000 0.450 47 V N 0.283 120.087 119.914 -0.184 0.000 2.828 47 V HA -0.267 3.852 4.120 -0.000 0.000 0.260 47 V C 2.577 178.632 176.094 -0.065 0.000 1.101 47 V CA 1.910 64.059 62.300 -0.251 0.000 1.123 47 V CB -1.024 30.677 31.823 -0.203 0.000 0.704 47 V HN 0.514 8.704 8.190 -0.000 0.000 0.493 48 Q N 0.415 120.196 119.800 -0.031 0.000 1.941 48 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 48 Q C 2.341 178.366 176.000 0.041 0.000 0.982 48 Q CA 1.398 57.208 55.803 0.013 0.000 0.839 48 Q CB -0.339 28.401 28.738 0.004 0.000 0.904 48 Q HN 0.536 8.806 8.270 -0.000 0.000 0.427 49 K N 0.873 121.292 120.400 0.031 0.000 1.969 49 K HA -0.063 4.257 4.320 -0.000 0.000 0.220 49 K C 1.316 177.973 176.600 0.096 0.000 1.040 49 K CA 0.409 56.726 56.287 0.050 0.000 0.981 49 K CB -1.413 31.108 32.500 0.034 0.000 0.746 49 K HN 0.100 8.350 8.250 -0.000 0.000 0.444 50 L N 0.605 121.898 121.223 0.117 0.000 2.506 50 L HA -0.006 4.334 4.340 -0.000 0.000 0.281 50 L C 0.788 177.925 176.870 0.445 0.000 1.228 50 L CA 0.617 55.607 54.840 0.249 0.000 0.850 50 L CB -0.768 41.458 42.059 0.279 0.000 1.110 50 L HN 0.319 8.549 8.230 -0.000 0.000 0.496 51 F N -1.697 118.259 119.950 0.011 0.000 2.498 51 F HA -0.296 4.231 4.527 -0.000 0.000 0.563 51 F C 1.277 177.084 175.800 0.012 0.000 0.514 51 F CA 1.077 59.084 58.000 0.012 0.000 1.189 51 F CB -1.598 37.411 39.000 0.015 0.000 1.924 51 F HN 0.921 9.221 8.300 -0.000 0.000 0.261 52 E N -0.567 119.746 120.200 0.189 0.000 2.199 52 E HA -0.091 4.259 4.350 -0.000 0.000 0.208 52 E C -0.259 176.396 176.600 0.092 0.000 1.310 52 E CA 0.597 57.059 56.400 0.103 0.000 0.709 52 E CB -2.254 27.484 29.700 0.063 0.000 1.127 52 E HN 0.814 9.174 8.360 -0.000 0.000 0.354 53 V N -3.996 115.983 119.914 0.109 0.000 3.139 53 V HA 0.439 4.558 4.120 -0.000 0.000 0.310 53 V C 1.089 177.219 176.094 0.060 0.000 1.260 53 V CA -0.574 61.776 62.300 0.083 0.000 1.064 53 V CB 1.838 33.724 31.823 0.105 0.000 1.160 53 V HN 0.112 8.302 8.190 -0.000 0.000 0.470 54 E N -0.532 119.698 120.200 0.048 0.000 2.094 54 E HA 0.308 4.658 4.350 -0.000 0.000 0.193 54 E C -0.554 176.063 176.600 0.029 0.000 0.950 54 E CA 1.387 57.807 56.400 0.034 0.000 0.842 54 E CB 1.004 30.721 29.700 0.028 0.000 0.816 54 E HN 0.746 9.106 8.360 -0.000 0.000 0.465 55 V N 2.178 122.111 119.914 0.031 0.000 3.222 55 V HA -0.174 3.946 4.120 -0.000 0.000 0.463 55 V C 0.715 176.820 176.094 0.019 0.000 0.682 55 V CA 0.904 63.219 62.300 0.025 0.000 2.001 55 V CB -0.566 31.266 31.823 0.015 0.000 2.466 55 V HN 0.451 8.641 8.190 -0.000 0.000 0.496 56 E N 3.544 123.756 120.200 0.020 0.000 2.042 56 E HA 0.337 4.687 4.350 -0.000 0.000 0.189 56 E C 0.625 177.232 176.600 0.012 0.000 0.974 56 E CA 1.507 57.916 56.400 0.015 0.000 0.806 56 E CB 0.963 30.671 29.700 0.014 0.000 0.769 56 E HN 0.886 9.246 8.360 -0.000 0.000 0.451 57 V N -0.285 119.638 119.914 0.015 0.000 3.236 57 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 57 V C -2.007 174.100 176.094 0.021 0.000 1.491 57 V CA -0.648 61.660 62.300 0.013 0.000 1.037 57 V CB 1.975 33.803 31.823 0.008 0.000 1.160 57 V HN -0.027 8.163 8.190 -0.000 0.000 0.453 58 V N 4.375 124.300 119.914 0.019 0.000 2.525 58 V HA 0.702 4.822 4.120 -0.000 0.000 0.299 58 V C -0.632 175.484 176.094 0.037 0.000 1.034 58 V CA -0.405 61.915 62.300 0.033 0.000 0.863 58 V CB 1.793 33.628 31.823 0.021 0.000 0.999 58 V HN 1.022 9.212 8.190 -0.000 0.000 0.423 59 N N 3.732 122.472 118.700 0.067 0.000 2.524 59 N HA 0.706 5.446 4.740 -0.000 0.000 0.283 59 N C -0.031 175.528 175.510 0.083 0.000 1.142 59 N CA -0.007 53.086 53.050 0.071 0.000 0.984 59 N CB 1.672 40.207 38.487 0.081 0.000 1.155 59 N HN 0.945 9.325 8.380 -0.000 0.000 0.467 60 T N -1.595 112.982 114.554 0.039 0.000 2.888 60 T HA 0.838 5.188 4.350 -0.000 0.000 0.288 60 T C -0.929 173.760 174.700 -0.019 0.000 1.063 60 T CA -0.862 61.236 62.100 -0.003 0.000 1.010 60 T CB 1.234 70.085 68.868 -0.029 0.000 1.214 60 T HN 0.395 8.635 8.240 -0.000 0.000 0.533 61 L N -1.731 119.440 121.223 -0.088 0.000 2.731 61 L HA 0.779 5.119 4.340 -0.000 0.000 0.256 61 L C -1.696 175.041 176.870 -0.221 0.000 0.947 61 L CA -1.164 53.606 54.840 -0.118 0.000 0.914 61 L CB 0.772 42.783 42.059 -0.079 0.000 1.470 61 L HN 0.607 8.837 8.230 -0.000 0.000 0.421 62 V N 2.313 122.101 119.914 -0.210 0.000 2.472 62 V HA 0.719 4.839 4.120 -0.000 0.000 0.290 62 V C -0.269 175.608 176.094 -0.361 0.000 1.037 62 V CA -0.548 61.589 62.300 -0.272 0.000 0.908 62 V CB 1.892 33.615 31.823 -0.167 0.000 0.985 62 V HN 0.645 8.835 8.190 -0.000 0.000 0.454 63 V N 5.507 125.077 119.914 -0.573 0.000 2.328 63 V HA 0.392 4.512 4.120 -0.000 0.000 0.278 63 V C 0.089 175.999 176.094 -0.307 0.000 1.021 63 V CA -1.005 60.938 62.300 -0.595 0.000 0.838 63 V CB 1.434 32.494 31.823 -1.272 0.000 0.999 63 V HN 0.752 8.942 8.190 -0.000 0.000 0.447 64 K N 3.240 123.552 120.400 -0.145 0.000 2.270 64 K HA 0.487 4.806 4.320 -0.000 0.000 0.276 64 K C 0.595 177.214 176.600 0.032 0.000 1.023 64 K CA 0.168 56.430 56.287 -0.042 0.000 0.955 64 K CB 0.885 33.367 32.500 -0.029 0.000 0.975 64 K HN 0.829 9.079 8.250 -0.000 0.000 0.471 65 G N 2.590 111.433 108.800 0.073 0.000 2.390 65 G HA2 0.147 4.106 3.960 -0.000 0.000 0.270 65 G HA3 0.147 4.106 3.960 -0.000 0.000 0.270 65 G C -0.520 174.427 174.900 0.079 0.000 1.211 65 G CA -0.547 44.621 45.100 0.113 0.000 0.842 65 G HN 0.416 8.706 8.290 -0.000 0.000 0.519 66 K N 0.019 120.470 120.400 0.086 0.000 2.319 66 K HA 0.297 4.617 4.320 -0.000 0.000 0.265 66 K C 0.117 176.749 176.600 0.053 0.000 1.000 66 K CA -0.189 56.136 56.287 0.063 0.000 0.943 66 K CB 1.666 34.204 32.500 0.064 0.000 0.950 66 K HN 0.347 8.597 8.250 -0.000 0.000 0.485 67 V N 1.784 121.725 119.914 0.044 0.000 2.864 67 V HA 0.529 4.648 4.120 -0.000 0.000 0.314 67 V C -0.252 175.866 176.094 0.041 0.000 1.073 67 V CA -0.222 62.104 62.300 0.043 0.000 0.956 67 V CB 1.654 33.500 31.823 0.037 0.000 1.023 67 V HN 1.014 9.204 8.190 -0.000 0.000 0.435 68 K N 2.981 123.410 120.400 0.049 0.000 3.009 68 K HA 0.246 4.566 4.320 -0.000 0.000 0.281 68 K C 0.990 177.626 176.600 0.061 0.000 2.670 68 K CA -0.620 55.694 56.287 0.045 0.000 1.497 68 K CB -0.288 32.231 32.500 0.032 0.000 2.907 68 K HN 0.483 8.733 8.250 -0.000 0.000 0.366 69 R N 1.358 121.895 120.500 0.061 0.000 2.150 69 R HA 0.010 4.350 4.340 -0.000 0.000 0.086 69 R C 0.345 176.706 176.300 0.101 0.000 0.484 69 R CA 1.611 57.731 56.100 0.034 0.000 1.925 69 R CB -1.036 29.230 30.300 -0.057 0.000 0.464 69 R HN 0.543 8.813 8.270 -0.000 0.000 0.707 70 H N -3.688 115.385 119.070 0.005 0.000 1.452 70 H HA -0.268 4.288 4.556 -0.000 0.000 0.090 70 H C 1.184 176.514 175.328 0.005 0.000 2.831 70 H CA 1.667 57.718 56.048 0.005 0.000 1.901 70 H CB -1.259 28.506 29.762 0.005 0.000 2.257 70 H HN 0.689 8.969 8.280 -0.000 0.000 0.961 71 G N -2.419 106.484 108.800 0.172 0.000 2.639 71 G HA2 0.047 4.007 3.960 -0.000 0.000 0.201 71 G HA3 0.047 4.007 3.960 -0.000 0.000 0.201 71 G C 0.858 175.795 174.900 0.062 0.000 1.260 71 G CA 0.535 45.685 45.100 0.083 0.000 0.749 71 G HN 0.509 8.799 8.290 -0.000 0.000 0.611 72 Q N -0.060 119.770 119.800 0.050 0.000 2.250 72 Q HA 0.195 4.535 4.340 -0.000 0.000 0.200 72 Q C 0.630 176.638 176.000 0.012 0.000 0.941 72 Q CA 0.244 56.061 55.803 0.024 0.000 0.872 72 Q CB 0.274 29.018 28.738 0.011 0.000 0.965 72 Q HN 0.103 8.373 8.270 -0.000 0.000 0.480 73 R N 1.023 121.527 120.500 0.006 0.000 2.390 73 R HA 0.287 4.627 4.340 -0.000 0.000 0.291 73 R C -0.011 176.280 176.300 -0.013 0.000 1.070 73 R CA -0.020 56.030 56.100 -0.083 0.000 1.014 73 R CB 0.838 30.950 30.300 -0.313 0.000 1.007 73 R HN 0.134 8.404 8.270 -0.000 0.000 0.466 74 I N 0.123 120.673 120.570 -0.032 0.000 2.934 74 I HA 0.408 4.578 4.170 -0.000 0.000 0.315 74 I C 0.757 176.909 176.117 0.058 0.000 0.997 74 I CA -0.188 61.130 61.300 0.031 0.000 1.184 74 I CB 1.691 39.699 38.000 0.014 0.000 1.400 74 I HN 0.615 8.825 8.210 -0.000 0.000 0.549 75 G N 2.593 111.453 108.800 0.100 0.000 2.746 75 G HA2 0.565 4.525 3.960 -0.000 0.000 0.297 75 G HA3 0.565 4.525 3.960 -0.000 0.000 0.297 75 G C -1.694 173.247 174.900 0.069 0.000 1.426 75 G CA -0.554 44.609 45.100 0.106 0.000 0.989 75 G HN 0.519 8.809 8.290 -0.000 0.000 0.520 76 R N 0.759 121.292 120.500 0.055 0.000 2.686 76 R HA 0.575 4.915 4.340 -0.000 0.000 0.286 76 R C -0.362 175.968 176.300 0.050 0.000 0.969 76 R CA -0.860 55.269 56.100 0.048 0.000 0.898 76 R CB 1.979 32.302 30.300 0.038 0.000 1.183 76 R HN 0.556 8.826 8.270 -0.000 0.000 0.456 77 R N 0.592 121.126 120.500 0.056 0.000 2.532 77 R HA 0.304 4.644 4.340 -0.000 0.000 0.272 77 R C -0.223 176.124 176.300 0.078 0.000 1.032 77 R CA -0.268 55.869 56.100 0.062 0.000 1.089 77 R CB 1.461 31.802 30.300 0.068 0.000 1.098 77 R HN 0.485 8.755 8.270 -0.000 0.000 0.526 78 S N 0.949 116.700 115.700 0.084 0.000 2.576 78 S HA 0.053 4.523 4.470 -0.000 0.000 0.276 78 S C -0.428 174.282 174.600 0.184 0.000 1.339 78 S CA -0.403 57.860 58.200 0.105 0.000 1.039 78 S CB 0.481 63.733 63.200 0.087 0.000 0.902 78 S HN 0.362 8.672 8.310 -0.000 0.000 0.516 79 D N 2.390 122.878 120.400 0.146 0.000 2.341 79 D HA 0.362 5.002 4.640 -0.000 0.000 0.245 79 D C -0.145 176.291 176.300 0.226 0.000 1.106 79 D CA 0.013 54.094 54.000 0.135 0.000 0.905 79 D CB 0.597 41.418 40.800 0.036 0.000 1.202 79 D HN 0.539 8.909 8.370 -0.000 0.000 0.426 80 W N 0.330 121.611 121.300 -0.032 0.000 3.075 80 W HA 0.486 5.145 4.660 -0.000 0.000 0.334 80 W C -1.112 175.371 176.519 -0.060 0.000 1.243 80 W CA -1.010 56.310 57.345 -0.042 0.000 1.170 80 W CB 0.811 30.246 29.460 -0.042 0.000 1.452 80 W HN 0.102 8.282 8.180 -0.000 0.000 0.572 81 K N 2.381 122.809 120.400 0.046 0.000 2.206 81 K HA 0.344 4.664 4.320 -0.000 0.000 0.264 81 K C -0.565 175.955 176.600 -0.134 0.000 0.967 81 K CA -0.523 55.682 56.287 -0.137 0.000 0.844 81 K CB 1.977 34.451 32.500 -0.043 0.000 1.099 81 K HN 0.465 8.715 8.250 -0.000 0.000 0.441 82 K N 1.948 122.147 120.400 -0.335 0.000 2.156 82 K HA 0.416 4.736 4.320 -0.000 0.000 0.250 82 K C -0.062 176.396 176.600 -0.237 0.000 0.955 82 K CA -0.281 55.796 56.287 -0.349 0.000 0.855 82 K CB 1.726 33.856 32.500 -0.617 0.000 1.101 82 K HN 0.715 8.965 8.250 -0.000 0.000 0.434 83 A N 2.699 125.376 122.820 -0.239 0.000 1.922 83 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 83 A C -0.537 177.017 177.584 -0.050 0.000 1.370 83 A CA 0.376 52.340 52.037 -0.122 0.000 0.627 83 A CB -0.707 18.261 19.000 -0.054 0.000 1.060 83 A HN 0.896 9.046 8.150 -0.000 0.000 0.487 84 Y N -1.420 118.889 120.300 0.015 0.000 2.789 84 Y HA -0.151 4.399 4.550 -0.000 0.000 0.100 84 Y C 0.878 176.783 175.900 0.007 0.000 1.859 84 Y CA -0.070 58.038 58.100 0.013 0.000 1.160 84 Y CB -1.035 37.424 38.460 -0.003 0.000 1.799 84 Y HN 0.090 8.370 8.280 -0.000 0.000 0.304 85 V N 1.029 121.046 119.914 0.171 0.000 3.307 85 V HA -0.030 4.090 4.120 -0.000 0.000 0.244 85 V C 0.878 177.017 176.094 0.074 0.000 1.196 85 V CA 1.211 63.566 62.300 0.091 0.000 1.132 85 V CB 0.719 32.577 31.823 0.057 0.000 0.875 85 V HN 0.998 9.188 8.190 -0.000 0.000 0.468 86 T N 0.460 115.063 114.554 0.083 0.000 0.546 86 T HA -0.241 4.109 4.350 -0.000 0.000 0.773 86 T C -0.899 173.830 174.700 0.048 0.000 0.992 86 T CA 0.355 62.489 62.100 0.057 0.000 4.074 86 T CB -1.424 67.466 68.868 0.036 0.000 2.301 86 T HN 0.238 8.478 8.240 -0.000 0.000 0.397 87 L N 3.397 124.648 121.223 0.047 0.000 2.346 87 L HA 0.476 4.815 4.340 -0.000 0.000 0.274 87 L C 1.805 178.695 176.870 0.034 0.000 1.007 87 L CA -1.453 53.414 54.840 0.045 0.000 0.818 87 L CB 1.537 43.630 42.059 0.057 0.000 1.284 87 L HN 0.639 8.869 8.230 -0.000 0.000 0.424 88 K N 0.859 121.277 120.400 0.030 0.000 2.117 88 K HA -0.250 4.070 4.320 -0.000 0.000 0.215 88 K C 0.852 177.464 176.600 0.019 0.000 1.053 88 K CA 1.927 58.227 56.287 0.023 0.000 0.935 88 K CB 0.235 32.748 32.500 0.021 0.000 0.719 88 K HN 0.659 8.909 8.250 -0.000 0.000 0.460 89 E N -3.731 116.482 120.200 0.021 0.000 1.257 89 E HA -0.045 4.305 4.350 -0.000 0.000 0.215 89 E C 0.361 176.972 176.600 0.018 0.000 1.056 89 E CA 0.712 57.122 56.400 0.018 0.000 1.083 89 E CB -0.807 28.901 29.700 0.013 0.000 4.721 89 E HN 0.218 8.578 8.360 -0.000 0.000 0.671 90 G N 3.682 112.493 108.800 0.019 0.000 2.916 90 G HA2 0.155 4.114 3.960 -0.000 0.000 0.280 90 G HA3 0.155 4.114 3.960 -0.000 0.000 0.280 90 G C 0.159 175.073 174.900 0.023 0.000 0.758 90 G CA 0.019 45.130 45.100 0.018 0.000 1.993 90 G HN -0.072 8.218 8.290 -0.000 0.000 0.564 91 Q N 1.239 121.054 119.800 0.024 0.000 2.262 91 Q HA 0.086 4.425 4.340 -0.000 0.000 0.272 91 Q C 0.095 176.111 176.000 0.027 0.000 1.076 91 Q CA 0.041 55.862 55.803 0.031 0.000 0.905 91 Q CB 0.800 29.557 28.738 0.032 0.000 1.182 91 Q HN 0.488 8.758 8.270 -0.000 0.000 0.390 92 N N 1.224 119.943 118.700 0.031 0.000 3.048 92 N HA 0.184 4.923 4.740 -0.000 0.000 0.225 92 N C -0.036 175.486 175.510 0.019 0.000 1.103 92 N CA 0.017 53.080 53.050 0.022 0.000 1.182 92 N CB 0.022 38.521 38.487 0.020 0.000 1.553 92 N HN 0.253 8.633 8.380 -0.000 0.000 0.584 93 L N 0.000 121.236 121.223 0.022 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.840 54.840 0.001 0.000 0.813 93 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 93 L HN 0.000 8.230 8.230 -0.000 0.000 0.502